MMsINC Database Search


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MMsINC code: MMs00798542

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O(C)c1ccccc1CNc1cc(ccc1OC)C(O)=O

InChI:

InChI=1/C16H17NO4/c1-20-14-6-4-3-5-12(14)10-17-13-9-11(16(18)19)7-8-15(13)21-2/h3-9,17H,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6725 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.0194	SlogP: 3.2805	Reactive groups: 0

Topological Properties
Globularity: 0.16246	Sterimol/B1: 2.40867	Sterimol/B2: 5.56741	Sterimol/B3: 5.66986
Sterimol/B4: 7.21651	Sterimol/L: 14.6179

Surface and Volume Properties
Accessible surface: 546.404	Positive charged surface: 384.532	Negative charged surface: 161.872	Volume: 275.625
Hydrophobic surface: 429.019	Hydrophilic surface: 117.385

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00798543
CHEMBRIDGE-ZINC04841360